Ontology highlight
ABSTRACT:
SUBMITTER: Jacquemard C
PROVIDER: S-EPMC6681060 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
Jacquemard Célien C Tran-Nguyen Viet-Khoa VK Drwal Malgorzata N MN Rognan Didier D Kellenberger Esther E
Molecules (Basel, Switzerland) 20190718 14
Ligand docking at a protein site can be improved by prioritizing poses by similarity to validated binding modes found in the crystal structures of ligand/protein complexes. The interactions formed in the predicted model are searched in each of the reference 3D structures, taken individually. We propose to merge the information provided by all references, creating a single representation of all known binding modes. The method is called LID, an acronym for Local Interaction Density. LID was benchm ...[more]